3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide

C24H19N7O4 — CID 167857019

IUPAC3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c1
InChIInChI=1S/C24H19N7O4/c25-10-14-2-1-3-15(8-14)22(33)26-11-17-13-31(29-28-17)18-4-5-19-16(9-18)12-30(24(19)35)20-6-7-21(32)27-23(20)34/h1-5,8-9,13,20H,6-7,11-12H2,(H,26,33)(H,27,32,34)
InChIKeyWBHHSFPTFJPPCZ-UHFFFAOYSA-N
MW469.46 g/mol
LogP0.83
Rot. Bonds5

About 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide

3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide (PubChem CID 167857019) has the molecular formula C24H19N7O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide
PubChem CID167857019
Molecular FormulaC24H19N7O4
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide
SMILESN#Cc1cccc(C(=O)NCc2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c1
InChIInChI=1S/C24H19N7O4/c25-10-14-2-1-3-15(8-14)22(33)26-11-17-13-31(29-28-17)18-4-5-19-16(9-18)12-30(24(19)35)20-6-7-21(32)27-23(20)34/h1-5,8-9,13,20H,6-7,11-12H2,(H,26,33)(H,27,32,34)
InChIKeyWBHHSFPTFJPPCZ-UHFFFAOYSA-N
XLogP0.83
TPSA150.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[4-[(cyclobutylamino)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167837406
3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167904853
N-[(4-tert-butylphenyl)methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazole-4-carboxamide
CID 166428190
3-[6-[4-(5-hydroxypentyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167866399
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924
3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167754871
1-(2-chlorophenyl)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazol-4-yl]methyl]urea
CID 167990868
3-[6-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167894750
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-(2-hydroxyphenyl)ethyl]triazole-4-carboxamide
CID 166428213
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[6-[4-(imidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167836286

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide (CID 167857019) is 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide is N#Cc1cccc(C(=O)NCc2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)c1.
What is the InChIKey of 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide?
The InChIKey is WBHHSFPTFJPPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O4/c25-10-14-2-1-3-15(8-14)22(33)26-11-17-13-31(29-28-17)18-4-5-19-16(9-18)12-30(24(19)35)20-6-7-21(32)27-23(20)34/h1-5,8-9,13,20H,6-7,11-12H2,(H,26,33)(H,27,32,34).
What are the key properties of 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide?
3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide has a molecular weight of 469.46 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 167857019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).